(1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

C24H26FN5O6S — CID 164731053

IUPAC(1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
SMILESCc1cc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@@H]2CN(C(=O)c4ncoc4C)C[C@]2(C)CO3)ccc1F
InChIInChI=1S/C24H26FN5O6S/c1-13-7-15(5-6-16(13)25)27-22(31)20-21-17(8-29(20)4)37(33,34)28-18-9-30(10-24(18,3)11-35-21)23(32)19-14(2)36-12-26-19/h5-8,12,18,28H,9-11H2,1-4H3,(H,27,31)/t18-,24-/m1/s1
InChIKeyBCDKRXDXNDZDKJ-HOYKHHGWSA-N
MW531.57 g/mol
LogP2.22
Rot. Bonds3

About (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide

(1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (PubChem CID 164731053) has the molecular formula C24H26FN5O6S and a molecular weight of 531.57 g/mol. Its IUPAC name is (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide.

Molecular Properties

Compound Name(1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
PubChem CID164731053
Molecular FormulaC24H26FN5O6S
Molecular Weight531.57 g/mol
Exact Mass531.16
IUPAC Name(1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
SMILESCc1cc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@@H]2CN(C(=O)c4ncoc4C)C[C@]2(C)CO3)ccc1F
InChIInChI=1S/C24H26FN5O6S/c1-13-7-15(5-6-16(13)25)27-22(31)20-21-17(8-29(20)4)37(33,34)28-18-9-30(10-24(18,3)11-35-21)23(32)19-14(2)36-12-26-19/h5-8,12,18,28H,9-11H2,1-4H3,(H,27,31)/t18-,24-/m1/s1
InChIKeyBCDKRXDXNDZDKJ-HOYKHHGWSA-N
XLogP2.22
TPSA135.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.57
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide with MolForge

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Related Compounds

(1S,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 164731074
(11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146363288
(1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(2-oxabicyclo[2.1.1]hexane-1-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 164731077
N-(4-fluoro-3-methylphenyl)-6-methyl-13-(3-methyloxetane-3-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146346532
7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-13-carboxylic acid
CID 146336979
(1R,11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-7-carboxamide
CID 155724904
(1S,11S)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-(1,3,4-oxadiazol-2-yl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146346547
(1R,11R)-N-(4-fluoro-3-methylphenyl)-1,6-dimethyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide;hydrochloride
CID 155315583
(1S,11S)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-[2-[(3-methyloxetan-3-yl)amino]-2-oxoacetyl]-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 155315580
tert-butyl 7-[(4-fluoro-3-methylphenyl)carbamoyl]-6-methyl-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.4.0.04,8]pentadeca-4,7-diene-13-carboxylate
CID 146363262
(11R)-N-(4-fluoro-3-methylphenyl)-6-methyl-13-(5-methyl-1,3,4-oxadiazol-2-yl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide
CID 146363272
N-(3-chloro-4-fluorophenyl)-7-methyl-1,1-dioxospiro[2,4-dihydropyrrolo[3,4-b][1,4,5]oxathiazepine-3,3'-azetidine]-6-carboxamide;hydrochloride
CID 163206254

Frequently Asked Questions

What is the IUPAC name of (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?
The IUPAC name of (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide (CID 164731053) is (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide.
What is the SMILES notation for (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?
The canonical SMILES for (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is Cc1cc(NC(=O)c2c3c(cn2C)S(=O)(=O)N[C@@H]2CN(C(=O)c4ncoc4C)C[C@]2(C)CO3)ccc1F.
What is the InChIKey of (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?
The InChIKey is BCDKRXDXNDZDKJ-HOYKHHGWSA-N. The full InChI is InChI=1S/C24H26FN5O6S/c1-13-7-15(5-6-16(13)25)27-22(31)20-21-17(8-29(20)4)37(33,34)28-18-9-30(10-24(18,3)11-35-21)23(32)19-14(2)36-12-26-19/h5-8,12,18,28H,9-11H2,1-4H3,(H,27,31)/t18-,24-/m1/s1.
What are the key properties of (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide?
(1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide has a molecular weight of 531.57 g/mol, XLogP of 2.22, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,11S)-N-(4-fluoro-3-methylphenyl)-6,11-dimethyl-13-(5-methyl-1,3-oxazole-4-carbonyl)-3,3-dioxo-9-oxa-3λ6-thia-2,6,13-triazatricyclo[9.3.0.04,8]tetradeca-4,7-diene-7-carboxamide is sourced from PubChem (CID 164731053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).